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Amorphous materials: Properties, structure, and durability: Atomic structure and transport properties of MgO-Al2O3 melts: A molecular dynamics simulation study
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Sandro Jahn
Published/Copyright:
April 1, 2015
Abstract
Refractory oxide melts of the binary system MgO-Al2O3 have been studied by molecular dynamics simulation using an advanced ionic interaction model derived from first-principles. The simulations reproduce well experimental densities, structure factors, and transport properties. Anomalous behavior of the latter was observed as a function of melt composition. The minimum in the Al self-diffusion and the respective maximum in the shear viscosity around MgAl4O7 composition are explained by structural changes in the melt.
Received: 2007-11-28
Accepted: 2008-3-7
Published Online: 2015-4-1
Published in Print: 2008-10-1
© 2015 by Walter de Gruyter Berlin/Boston
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